12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H29N5O2S — CID 110227225

IUPAC12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccsc1CN1CCCC1c1cc2nc3c(c(=O)n2[nH]1)CCN(C(=O)C(C)C)C3
InChIInChI=1S/C23H29N5O2S/c1-14(2)22(29)27-9-6-16-18(12-27)24-21-11-17(25-28(21)23(16)30)19-5-4-8-26(19)13-20-15(3)7-10-31-20/h7,10-11,14,19,25H,4-6,8-9,12-13H2,1-3H3
InChIKeyIZEZVTBZAFGNBH-UHFFFAOYSA-N
MW439.59 g/mol
LogP3.27
Rot. Bonds4

About 12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 110227225) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID110227225
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccsc1CN1CCCC1c1cc2nc3c(c(=O)n2[nH]1)CCN(C(=O)C(C)C)C3
InChIInChI=1S/C23H29N5O2S/c1-14(2)22(29)27-9-6-16-18(12-27)24-21-11-17(25-28(21)23(16)30)19-5-4-8-26(19)13-20-15(3)7-10-31-20/h7,10-11,14,19,25H,4-6,8-9,12-13H2,1-3H3
InChIKeyIZEZVTBZAFGNBH-UHFFFAOYSA-N
XLogP3.27
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 110227225) is 12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1ccsc1CN1CCCC1c1cc2nc3c(c(=O)n2[nH]1)CCN(C(=O)C(C)C)C3.
What is the InChIKey of 12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is IZEZVTBZAFGNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-14(2)22(29)27-9-6-16-18(12-27)24-21-11-17(25-28(21)23(16)30)19-5-4-8-26(19)13-20-15(3)7-10-31-20/h7,10-11,14,19,25H,4-6,8-9,12-13H2,1-3H3.
What are the key properties of 12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 439.59 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methylpropanoyl)-5-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 110227225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).